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BCN-HS-PEG2-VA-PABC-SG3199

CAT: 0013-GTR19234339-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234339-01Size:50 mg
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Description
BCN-HS-PEG2-VA-PABC-SG3199 (Compound 4) is a pyrrolobenzodiazepine (PBD) -based linker-drug for constructing antibody-drug conjugates (ADCs) . Its BCN group enables bioorthogonal conjugation via SPAAC click chemistry with azides, facilitating the development of targeted therapies for cancer research in both in vitro and in vivo models.
CAS Number
2126805-05-6
Field of Research
Metabolism Research
Smiles
C (OCC1=CC=C (NC ([C@@H] (NC ([C@@H] (NC (COCCOCCNS (NC (OC[C@@H]2[C@]3 ([C@@]2 (CCC#CCC3) [H]) [H]) =O) (=O) =O) =O) [C@@H] (C) C) =O) C) =O) C=C1) (=O) N4C=5C (C (=O) N6[C@] ([C@@H]4O) (CC (C) =C6) [H]) =CC (OC) =C (OCCCCCOC7=C (OC) C=C8C (=C7) N=C[C@]9 (N (C8=O) C=C (C) C9) [H]) C5
Molecular Formula
C66H83N9O18S
Molecular Weight
1322.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Uzoptirine
CAS Number2126805-05-6
PubChem CID139326368
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
Molecular FormulaC66H83N9O18S
Molecular Weight1322.5
XLogP5.4
Topological Polar Surface Area338
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count32
Heavy Atom Count94
Formal Charge0
Complexity2920
SMILES
CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)COCCOCCNS(=O)(=O)NC(=O)OCC8[C@H]9[C@@H]8CCC#CCC9)OC
InChI
InChI=1S/C66H83N9O18S/c1-39(2)59(71-58(76)38-89-26-25-88-24-21-68-94(84,85)72-65(82)92-37-50-46-15-11-8-9-12-16-47(46)50)61(78)69-42(5)60(77)70-44-19-17-43(18-20-44)36-93-66(83)75-52-32-57(55(87-7)30-49(52)63(80)74-35-41(4)28-53(74)64(75)81)91-23-14-10-13-22-90-56-31-51-48(29-54(56)86-6)62(79)73-34-40(3)27-45(73)33-67-51/h17-20,29-35,39,42,45-47,50,53,59,64,68,81H,10-16,21-28,36-38H2,1-7H3,(H,69,78)(H,70,77)(H,71,76)(H,72,82)/t42-,45-,46-,47+,50?,53-,59-,64-/m0/s1
InChIKey
GYWJLJHLCOVBNB-KTOQVBSHSA-N
Chemical Structure
2D Structure
2D structure of Uzoptirine
CAS: 2126805-05-6
CID: 139326368
Formula: C66H83N9O18S
MW: 1322.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1322.5
XLogP35.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count20
Rotatable Bond Count32
Exact Mass1321.55767801
Monoisotopic Mass1321.55767801
Topological Polar Surface Area338 Ų
Heavy Atom Count94
Formal Charge0
Complexity2920
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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